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IBS-ZINC00501452

 MMsINC code: MMs01741456
Type: Neutral
Formula: C18H14FN3O2
SMILES:   Fc1ccc(cc1)CN1C=Nc2c([nH]c3c2cc(OC)cc3)C1=O
InChI:   InChI=1/C18H14FN3O2/c1-24-13-6-7-15-14(8-13)16-17(21-15)18(23)22(10-20-16)9-11-2-4-12(19)5-3-11/h2-8,10,21H,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.327 g/mol  logS: -4.53782  SlogP: 3.8978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741974  Sterimol/B1: 2.91002  Sterimol/B2: 3.7675  Sterimol/B3: 4.57292
  Sterimol/B4: 5.10981  Sterimol/L: 16.8653 
 
 Surface and Volume Properties
  Accessible surface: 550.679  Positive charged surface: 333.071  Negative charged surface: 211.098  Volume: 292.5
  Hydrophobic surface: 437.501  Hydrophilic surface: 113.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.